Quasiharmonic lattice dynamics of body centred cubic metals

In spite of the great amount of work on the lattice dynamics of perfect crystals, a simple model that correlates a widespread of properties for a wide variety of metals is not at present available. Here, we propose a model that considers two- and three-body uncoupled interactions to calculate both h...

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Autores principales: Isoardi, Esteban José Pablo, Barrera, Gustavo Daniel
Publicado: 1995
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00978485_v19_n2_p113_Isoardi
http://hdl.handle.net/20.500.12110/paper_00978485_v19_n2_p113_Isoardi
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00978485_v19_n2_p113_Isoardi
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spelling paper:paper_00978485_v19_n2_p113_Isoardi2023-06-08T15:09:51Z Quasiharmonic lattice dynamics of body centred cubic metals Isoardi, Esteban José Pablo Barrera, Gustavo Daniel In spite of the great amount of work on the lattice dynamics of perfect crystals, a simple model that correlates a widespread of properties for a wide variety of metals is not at present available. Here, we propose a model that considers two- and three-body uncoupled interactions to calculate both harmonic and anharmonic properties of body centred cubic metals. For this purpose we present programs both to calculate the dispersion curves, mode Grüneisen parameters, specific heat, Grüneisen function and second- and third-order elastic constants, and to analyse the microscopic information this model gives, including for example the frequency spectrum of normal modes and the distribution of mode Grüneisen gammas. The procedure is illustrated by applying it to potassium. © 1995. Fil:Isoardi, E.P. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Barrera, G.D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1995 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00978485_v19_n2_p113_Isoardi http://hdl.handle.net/20.500.12110/paper_00978485_v19_n2_p113_Isoardi
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description In spite of the great amount of work on the lattice dynamics of perfect crystals, a simple model that correlates a widespread of properties for a wide variety of metals is not at present available. Here, we propose a model that considers two- and three-body uncoupled interactions to calculate both harmonic and anharmonic properties of body centred cubic metals. For this purpose we present programs both to calculate the dispersion curves, mode Grüneisen parameters, specific heat, Grüneisen function and second- and third-order elastic constants, and to analyse the microscopic information this model gives, including for example the frequency spectrum of normal modes and the distribution of mode Grüneisen gammas. The procedure is illustrated by applying it to potassium. © 1995.
author Isoardi, Esteban José Pablo
Barrera, Gustavo Daniel
spellingShingle Isoardi, Esteban José Pablo
Barrera, Gustavo Daniel
Quasiharmonic lattice dynamics of body centred cubic metals
author_facet Isoardi, Esteban José Pablo
Barrera, Gustavo Daniel
author_sort Isoardi, Esteban José Pablo
title Quasiharmonic lattice dynamics of body centred cubic metals
title_short Quasiharmonic lattice dynamics of body centred cubic metals
title_full Quasiharmonic lattice dynamics of body centred cubic metals
title_fullStr Quasiharmonic lattice dynamics of body centred cubic metals
title_full_unstemmed Quasiharmonic lattice dynamics of body centred cubic metals
title_sort quasiharmonic lattice dynamics of body centred cubic metals
publishDate 1995
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00978485_v19_n2_p113_Isoardi
http://hdl.handle.net/20.500.12110/paper_00978485_v19_n2_p113_Isoardi
work_keys_str_mv AT isoardiestebanjosepablo quasiharmoniclatticedynamicsofbodycentredcubicmetals
AT barreragustavodaniel quasiharmoniclatticedynamicsofbodycentredcubicmetals
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